4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide

C30H35N3O5Si — CID 23900213

About 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide

4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23900213) has the molecular formula C30H35N3O5Si and a molecular weight of 545.71 g/mol. Its IUPAC name is 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23900213
• Molecular Formula: C30H35N3O5Si
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)Nc4ccc(NC(=O)c5ccc(N)cc5)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C30H35N3O5Si/c1-18-27(39(3,4)23-12-10-22(37-2)11-13-23)26(15-16-34)38-30(18)24-17-21(9-14-25(24)33-29(30)36)32-28(35)19-5-7-20(31)8-6-19/h5-14,17-18,26-27,34H,15-16,31H2,1-4H3,(H,32,35)(H,33,36)/t18-,26+,27-,30+/m0/s1
• InChIKey: QFRBVAFAKLMZRN-GCBBNJKYSA-N
• XLogP: 4.08
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide?

The IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide (CID 23900213) is 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide.

What is the SMILES notation for 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide?

The canonical SMILES for 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)Nc4ccc(NC(=O)c5ccc(N)cc5)cc43)[C@H]2C)cc1.

What is the InChIKey of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide?

The InChIKey is QFRBVAFAKLMZRN-GCBBNJKYSA-N. The full InChI is InChI=1S/C30H35N3O5Si/c1-18-27(39(3,4)23-12-10-22(37-2)11-13-23)26(15-16-34)38-30(18)24-17-21(9-14-25(24)33-29(30)36)32-28(35)19-5-7-20(31)8-6-19/h5-14,17-18,26-27,34H,15-16,31H2,1-4H3,(H,32,35)(H,33,36)/t18-,26+,27-,30+/m0/s1.

What are the key properties of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide?

4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 545.71 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23900213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).